2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine

C16H20Cl2N2O4S2 — CID 158169655

IUPAC2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine
SMILESNCCS(=O)(=O)c1c(Cl)cccc1Cl.NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9Cl2NO2S.C8H11NO2S/c9-6-2-1-3-7(10)8(6)14(12,13)5-4-11;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-3H,4-5,11H2;1-5H,6-7,9H2
InChIKeyFXHFSPIJOZLNCB-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.14
Rot. Bonds6

About 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine

2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine (PubChem CID 158169655) has the molecular formula C16H20Cl2N2O4S2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine
PubChem CID158169655
Molecular FormulaC16H20Cl2N2O4S2
Molecular Weight439.39 g/mol
Exact Mass438.02
IUPAC Name2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine
SMILESNCCS(=O)(=O)c1c(Cl)cccc1Cl.NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9Cl2NO2S.C8H11NO2S/c9-6-2-1-3-7(10)8(6)14(12,13)5-4-11;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-3H,4-5,11H2;1-5H,6-7,9H2
InChIKeyFXHFSPIJOZLNCB-UHFFFAOYSA-N
XLogP2.14
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
The IUPAC name of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine (CID 158169655) is 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
The canonical SMILES for 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine is NCCS(=O)(=O)c1c(Cl)cccc1Cl.NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
The InChIKey is FXHFSPIJOZLNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO2S.C8H11NO2S/c9-6-2-1-3-7(10)8(6)14(12,13)5-4-11;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-3H,4-5,11H2;1-5H,6-7,9H2.
What are the key properties of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine has a molecular weight of 439.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine is sourced from PubChem (CID 158169655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).